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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:38:02 UTC

Update Date

2021-09-24 04:38:02 UTC

HMDB ID

HMDB0303787

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3-rutinoside

Description

Pelargonidin 3-rutinoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Pelargonidin 3-rutinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-rutinoside can be found in a number of food items such as gooseberry, lowbush blueberry, black chokeberry, and redcurrant, which makes pelargonidin 3-rutinoside a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Pelargonidin 3-O-rutinoside
  Mrv1652309231721062D          

 41 45  0  0  1  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0012    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0012    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
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  9 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  CHG  1  21   1
M  END

HMDB0303787
     RDKit          3D
Pelargonidin 3-rutinoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    7.5766   -0.8940   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.5533   -0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3021   -2.4989    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.8765    1.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1579   -0.3414    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    1.6355   -1.8797 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8511    1.4337   -3.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    1.9406   -0.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0417    2.6736   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491    0.7384    0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6959    0.7436    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -0.1224   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359   -1.8544   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0857   -1.3610    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.1551   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3089    1.1557   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    2.6516   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4386    0.8940    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    0.0578    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  4 36  1  0
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 40  2  1  0
 34  7  1  0
 22 11  1  0
 29 23  1  0
 20 13  1  0
  1 42  1  0
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  1 44  1  0
  2 45  1  1
  4 46  1  6
  6 47  1  0
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  9 50  1  1
 12 51  1  0
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 29 60  1  0
 30 61  1  1
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 32 63  1  1
 33 64  1  0
 34 65  1  6
 35 66  1  0
 36 67  1  6
 37 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  1
 41 72  1  0
M  CHG  1  21   1
M  END

Pelargonidin 3-O-rutinoside
  Mrv1652309231721062D          

 41 45  0  0  1  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0012    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0012    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0303787

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

> <INCHI_KEY>
IFYOHQQBIKDHFT-ASZXTAQUSA-O

> <FORMULA>
C27H31O14

> <MOLECULAR_WEIGHT>
579.5266

> <EXACT_MASS>
579.1713807

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.029746030157426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.35970000000000013

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.535846227977434

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396817813952819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

> <JCHEM_POLAR_SURFACE_AREA>
232.13

> <JCHEM_REFRACTIVITY>
145.1462

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303787
     RDKit          3D
Pelargonidin 3-rutinoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    7.5766   -0.8940   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.5533   -0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2509   -0.6712   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    0.3426   -1.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6006    0.3883   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.1827   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    0.2126    0.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0659   -0.0059   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.0618    1.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0851   -0.3669    0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.2376    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    1.4847    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.0908    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    3.3365    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    4.0374    2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108    3.8816    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473    3.2135    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5359    3.7672    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626    1.9793    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970    1.3882    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    0.2187   -0.1406 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3604   -0.3878   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -1.7218   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -2.5015   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -3.7399   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -4.2427   -2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -5.4793   -2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -3.4446   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -2.2157   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.9374    2.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0586   -0.2655    3.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -1.7891    1.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3021   -2.4989    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.8765    1.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1579   -0.3414    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    1.6355   -1.8797 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8511    1.4337   -3.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    1.9406   -0.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0417    2.6736   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491    0.7384    0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6959    0.7436    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -0.1224   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359   -1.8544   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -1.0041   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -1.3610    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.1551   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    1.0317   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.7645   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    1.1925    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    1.0406    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.0117    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    3.8031    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    4.8577    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    4.6572    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7554    1.3992   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -2.2170   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -4.3657   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243   -6.2772   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596   -3.8172   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -1.6073   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.5356    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.9242    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -2.5221    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -3.2965    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.4770    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.8249    3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    2.4792   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    1.1557   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    2.6516   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.5287   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386    0.8940    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    0.0578    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  7  1  0
 22 11  1  0
 29 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  6 47  1  0
  6 48  1  0
  7 49  1  1
  9 50  1  1
 12 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  1
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  6
 35 66  1  0
 36 67  1  6
 37 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  1
 41 72  1  0
M  CHG  1  21   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pelargonidin 3-O-rutinoside                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   11   23                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30    9   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    7   35                                                  
CONECT   35   34                                                            
CONECT   36    4   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0303787
HETATM    1  C1  UNL     1       7.577  -0.894  -1.293  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.241  -0.553  -0.624  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.251  -0.671  -1.545  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.337   0.343  -1.604  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.601   0.388  -0.436  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.271   0.183  -0.760  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.362   0.213   0.450  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.066  -0.006  -0.014  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.870   0.062   1.022  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.085  -0.367   0.489  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.298   0.238   0.460  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.455   1.485   1.027  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.680   2.091   0.996  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.924   3.337   1.539  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.926   4.037   2.147  1.00  0.00           O  
HETATM   16  C11 UNL     1      -6.211   3.882   1.461  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.247   3.213   0.859  1.00  0.00           C  
HETATM   18  O6  UNL     1      -8.536   3.767   0.785  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.963   1.979   0.332  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.697   1.388   0.381  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.514   0.219  -0.141  1.00  0.00           O1+
HETATM   22  C15 UNL     1      -4.360  -0.388  -0.129  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.310  -1.722  -0.767  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.210  -2.501  -0.854  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.257  -3.740  -1.471  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.410  -4.243  -2.023  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.486  -5.479  -2.646  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.526  -3.445  -1.930  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.495  -2.216  -1.323  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.513  -0.937   2.126  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.059  -0.266   3.254  1.00  0.00           O  
HETATM   32  C23 UNL     1       0.628  -1.789   1.624  1.00  0.00           C  
HETATM   33  O10 UNL     1       0.302  -2.499   0.470  1.00  0.00           O  
HETATM   34  C24 UNL     1       1.814  -0.877   1.392  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.158  -0.341   2.652  1.00  0.00           O  
HETATM   36  C25 UNL     1       5.070   1.635  -1.880  1.00  0.00           C  
HETATM   37  O12 UNL     1       5.851   1.434  -3.025  1.00  0.00           O  
HETATM   38  C26 UNL     1       5.931   1.941  -0.704  1.00  0.00           C  
HETATM   39  O13 UNL     1       7.042   2.674  -1.173  1.00  0.00           O  
HETATM   40  C27 UNL     1       6.349   0.738   0.087  1.00  0.00           C  
HETATM   41  O14 UNL     1       5.696   0.744   1.338  1.00  0.00           O  
HETATM   42  H1  UNL     1       7.885  -0.122  -2.011  1.00  0.00           H  
HETATM   43  H2  UNL     1       7.436  -1.854  -1.809  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.310  -1.004  -0.461  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.086  -1.361   0.151  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.690   0.155  -2.503  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.931   1.032  -1.414  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.112  -0.764  -1.316  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.476   1.192   0.960  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.916   1.041   1.487  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.633   2.012   1.503  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.977   3.803   2.286  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.410   4.858   1.885  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.759   4.657   1.160  1.00  0.00           H  
HETATM   55  H14 UNL     1      -7.755   1.399  -0.163  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.267  -2.217  -0.465  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.354  -4.366  -1.536  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.724  -6.277  -2.054  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.460  -3.817  -2.361  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.413  -1.607  -1.270  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.387  -1.536   2.432  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.035  -0.924   3.977  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.894  -2.522   2.409  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.224  -3.296   0.642  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.645  -1.477   1.006  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.910  -0.825   3.063  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.389   2.479  -2.102  1.00  0.00           H  
HETATM   68  H27 UNL     1       5.309   1.156  -3.795  1.00  0.00           H  
HETATM   69  H28 UNL     1       5.374   2.652  -0.049  1.00  0.00           H  
HETATM   70  H29 UNL     1       6.653   3.529  -1.526  1.00  0.00           H  
HETATM   71  H30 UNL     1       7.439   0.894   0.346  1.00  0.00           H  
HETATM   72  H31 UNL     1       6.194   0.058   1.880  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   47   48
CONECT    7    8   34   49
CONECT    8    9
CONECT    9   10   30   50
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   51
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   52
CONECT   16   17   17   53
CONECT   17   18   19
CONECT   18   54
CONECT   19   20   20   55
CONECT   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   29
CONECT   24   25   56
CONECT   25   26   26   57
CONECT   26   27   28
CONECT   27   58
CONECT   28   29   29   59
CONECT   29   60
CONECT   30   31   32   61
CONECT   31   62
CONECT   32   33   34   63
CONECT   33   64
CONECT   34   35   65
CONECT   35   66
CONECT   36   37   38   67
CONECT   37   68
CONECT   38   39   40   69
CONECT   39   70
CONECT   40   41   71
CONECT   41   72
END

HMDB0303787
     RDKit          3D
Pelargonidin 3-rutinoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    7.5766   -0.8940   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.5533   -0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2509   -0.6712   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    0.3426   -1.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6006    0.3883   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.1827   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    0.2126    0.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0659   -0.0059   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.0618    1.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0851   -0.3669    0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.2376    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    1.4847    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.0908    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    3.3365    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    4.0374    2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108    3.8816    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2473    3.2135    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5359    3.7672    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626    1.9793    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970    1.3882    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    0.2187   -0.1406 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3604   -0.3878   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -1.7218   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -2.5015   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -3.7399   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -4.2427   -2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -5.4793   -2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -3.4446   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -2.2157   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.9374    2.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0586   -0.2655    3.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -1.7891    1.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3021   -2.4989    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.8765    1.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1579   -0.3414    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    1.6355   -1.8797 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8511    1.4337   -3.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    1.9406   -0.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0417    2.6736   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491    0.7384    0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6959    0.7436    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -0.1224   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359   -1.8544   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -1.0041   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -1.3610    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.1551   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    1.0317   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.7645   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    1.1925    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    1.0406    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.0117    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    3.8031    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    4.8577    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    4.6572    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7554    1.3992   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -2.2170   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -4.3657   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243   -6.2772   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596   -3.8172   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -1.6073   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.5356    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.9242    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -2.5221    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -3.2965    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.4770    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.8249    3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    2.4792   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    1.1557   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    2.6516   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.5287   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386    0.8940    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    0.0578    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  7  1  0
 22 11  1  0
 29 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  6 47  1  0
  6 48  1  0
  7 49  1  1
  9 50  1  1
 12 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  1
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  6
 35 66  1  0
 36 67  1  6
 37 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  1
 41 72  1  0
M  CHG  1  21   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁O₁₄

Average Molecular Weight

579.5266

Monoisotopic Molecular Weight

579.1713807

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

InChI Key

IFYOHQQBIKDHFT-ASZXTAQUSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanin cation (CHEBI:31968 )
rutinoside (CHEBI:31968 )
disaccharide derivative (CHEBI:31968 )
Anthocyanidins (C12644 )
Anthocyanidins and anthocyanins (C12644 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303787)

Food

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Lowbush blueberry (FooDB: FOOD00189)

Tropical fruit

French plantain (FooDB: FOOD00436)

Drupe

Sweet cherry (FooDB: FOOD00145)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.73	ALOGPS
logP	-0.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.15 m³·mol⁻¹	ChemAxon
Polarizability	56.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	229.336	32859911
AllCCS	[M+H-H2O]+	227.963	32859911
AllCCS	[M+Na]+	230.924	32859911
AllCCS	[M+NH4]+	230.574	32859911
AllCCS	[M-H]-	222.558	32859911
AllCCS	[M+Na-2H]-	224.554	32859911
AllCCS	[M+HCOO]-	226.889	32859911
DeepCCS	[M+H]+	227.705	30932474
DeepCCS	[M-H]-	225.444	30932474
DeepCCS	[M-2H]-	259.117	30932474
DeepCCS	[M+Na]+	233.617	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.092 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1834.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	86.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	411.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	475.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	327.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	305.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1987.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	482.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	122.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	388.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rutinoside 10V, Positive-QTOF	splash10-00di-0090120000-7433ad033cf64d3e93b1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rutinoside 20V, Positive-QTOF	splash10-00di-0090000000-b36298bc6234e3c8c262	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rutinoside 40V, Positive-QTOF	splash10-00di-1690000000-cd7fa61ef3b38343cc76	2019-02-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021681

KNApSAcK ID

Not Available

Chemspider ID

391981

KEGG Compound ID

C12644

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443917

PDB ID

Not Available

ChEBI ID

31968

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pelargonidin 3-rutinoside (HMDB0303787)

MOL for HMDB0303787 (Pelargonidin 3-rutinoside)

3D MOL for HMDB0303787 (Pelargonidin 3-rutinoside)

3D SDF for HMDB0303787 (Pelargonidin 3-rutinoside)

3D-SDF for HMDB0303787 (Pelargonidin 3-rutinoside)

PDB for HMDB0303787 (Pelargonidin 3-rutinoside)

3D PDB for HMDB0303787 (Pelargonidin 3-rutinoside)

SMILES for HMDB0303787 (Pelargonidin 3-rutinoside)

INCHI for HMDB0303787 (Pelargonidin 3-rutinoside)

Structure for HMDB0303787 (Pelargonidin 3-rutinoside)

3D Structure for HMDB0303787 (Pelargonidin 3-rutinoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra